3-[10-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;3-[10-(3,3-difluoropiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;10-(3,3-difluoropiperidine-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile

C115H95F6N27O13 — CID 162255140

About 3-[10-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;3-[10-(3,3-difluoropiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;10-(3,3-difluoropiperidine-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile

3-[10-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;3-[10-(3,3-difluoropiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;10-(3,3-difluoropiperidine-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile (PubChem CID 162255140) has the molecular formula C115H95F6N27O13 and a molecular weight of 2177.19 g/mol. Its IUPAC name is 3-[10-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;3-[10-(3,3-difluoropiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;10-(3,3-difluoropiperidine-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile.

Molecular Properties

• Compound Name: 3-[10-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;3-[10-(3,3-difluoropiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;10-(3,3-difluoropiperidine-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
• PubChem CID: 162255140
• Molecular Formula: C115H95F6N27O13
• Molecular Weight: 2177.19 g/mol
• Exact Mass: 2175.75
• IUPAC Name: 3-[10-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;3-[10-(3,3-difluoropiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;10-(3,3-difluoropiperidine-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile
• SMILES: N#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CC3CCC(C1)O3)C2.N#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCC(F)(F)C1)C2.O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCC(F)(F)C1)CC2.O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1C[C@H]3C[C@@H]1CN3)CC2
• InChI: InChI=1S/C30H25N7O4.C29H23F2N7O3.C28H23F3N6O3.C28H24FN7O3/c31-11-17-9-18-13-35(30(40)36-14-19-4-5-20(15-36)41-19)8-7-34-16-22(21(10-17)27(18)34)25-26(29(39)33-28(25)38)23-12-32-24-3-1-2-6-37(23)24;30-29(31)5-3-6-37(16-29)28(41)36-9-8-35-15-20(19-11-17(12-32)10-18(14-36)25(19)35)23-24(27(40)34-26(23)39)21-13-33-22-4-1-2-7-38(21)22;29-17-10-16-13-35(27(40)36-6-3-5-28(30,31)15-36)9-8-34-14-19(18(11-17)24(16)34)22-23(26(39)33-25(22)38)20-12-32-21-4-1-2-7-37(20)21;29-16-7-15-12-34(28(39)36-13-17-9-18(36)10-30-17)6-5-33-14-20(19(8-16)25(15)33)23-24(27(38)32-26(23)37)21-11-31-22-3-1-2-4-35(21)22/h1-3,6,9-10,12,16,19-20H,4-5,7-8,13-15H2,(H,33,38,39);1-2,4,7,10-11,13,15H,3,5-6,8-9,14,16H2,(H,34,39,40);1-2,4,7,10-12,14H,3,5-6,8-9,13,15H2,(H,33,38,39);1-4,7-8,11,14,17-18,30H,5-6,9-10,12-13H2,(H,32,37,38)/t;;;17-,18-/m...1/s1
• InChIKey: ZYMMTVZNVBJALN-MVUZNSNWSA-N
• XLogP: 11.56
• TPSA: 436.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 8
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2177.19
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[10-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;3-[10-(3,3-difluoropiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;10-(3,3-difluoropiperidine-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?

The IUPAC name of 3-[10-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;3-[10-(3,3-difluoropiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;10-(3,3-difluoropiperidine-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile (CID 162255140) is 3-[10-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;3-[10-(3,3-difluoropiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;10-(3,3-difluoropiperidine-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile.

What is the SMILES notation for 3-[10-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;3-[10-(3,3-difluoropiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;10-(3,3-difluoropiperidine-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?

The canonical SMILES for 3-[10-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;3-[10-(3,3-difluoropiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;10-(3,3-difluoropiperidine-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile is N#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CC3CCC(C1)O3)C2.N#Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCC(F)(F)C1)C2.O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCC(F)(F)C1)CC2.O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1C[C@H]3C[C@@H]1CN3)CC2.

What is the InChIKey of 3-[10-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;3-[10-(3,3-difluoropiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;10-(3,3-difluoropiperidine-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?

The InChIKey is ZYMMTVZNVBJALN-MVUZNSNWSA-N. The full InChI is InChI=1S/C30H25N7O4.C29H23F2N7O3.C28H23F3N6O3.C28H24FN7O3/c31-11-17-9-18-13-35(30(40)36-14-19-4-5-20(15-36)41-19)8-7-34-16-22(21(10-17)27(18)34)25-26(29(39)33-28(25)38)23-12-32-24-3-1-2-6-37(23)24;30-29(31)5-3-6-37(16-29)28(41)36-9-8-35-15-20(19-11-17(12-32)10-18(14-36)25(19)35)23-24(27(40)34-26(23)39)21-13-33-22-4-1-2-7-38(21)22;29-17-10-16-13-35(27(40)36-6-3-5-28(30,31)15-36)9-8-34-14-19(18(11-17)24(16)34)22-23(26(39)33-25(22)38)20-12-32-21-4-1-2-7-37(20)21;29-16-7-15-12-34(28(39)36-13-17-9-18(36)10-30-17)6-5-33-14-20(19(8-16)25(15)33)23-24(27(38)32-26(23)37)21-11-31-22-3-1-2-4-35(21)22/h1-3,6,9-10,12,16,19-20H,4-5,7-8,13-15H2,(H,33,38,39);1-2,4,7,10-11,13,15H,3,5-6,8-9,14,16H2,(H,34,39,40);1-2,4,7,10-12,14H,3,5-6,8-9,13,15H2,(H,33,38,39);1-4,7-8,11,14,17-18,30H,5-6,9-10,12-13H2,(H,32,37,38)/t;;;17-,18-/m...1/s1.

What are the key properties of 3-[10-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;3-[10-(3,3-difluoropiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;10-(3,3-difluoropiperidine-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile?

3-[10-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;3-[10-(3,3-difluoropiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;10-(3,3-difluoropiperidine-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile has a molecular weight of 2177.19 g/mol, XLogP of 11.56, 8 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;3-[10-(3,3-difluoropiperidine-1-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione;10-(3,3-difluoropiperidine-1-carbonyl)-3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile;3-(4-imidazo[1,2-a]pyridin-3-yl-2,5-dioxopyrrol-3-yl)-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-6-carbonitrile is sourced from PubChem (CID 162255140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).